164901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 17 17 17 5 15 9 17 15 6 10 11 7 8 7 19 18 9 20 12 13 21 14 22 15 23 16 24 16 25 26 27 28 29 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 6 4 19 7 5 18 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.244 4.3312 2.7537 -2.735 1.0068 -1.3192 -0.3818 2.0098 3.3602 -3.2677 -3.6209 3.6262 -4.6452 -4.9984 2.5213 -5.5105 5.6252 -0.6276 -1.0392 1.8344 -2.6381 -3.2441 4.6106 -5.045 -5.6724 -6.5831 5.8355 5.8229 6.3407 -1.0912 1.6685 -2.7864 -0.0902 0.2991 -0.3147 0.6589 1.1819 0.6987 1.1715 -1.1272 -0.6083 1.3898 -0.909 -1.5855 0.3496 1.0946 1.7106 -1.3632 2.2493 2.0082 -2.1167 -1.0579 2.3682 -1.7187 0.5193 0.5965 0.4523 1.9218 -0.0941 0.1472 -0.2164 -0.015 0.0137 -0.0391 0.031 0.0917 0.0636 -0.3299 0.3244 -0.0382 -0.3062 0.3477 -0.1234 0.0324 0.1107 0.1254 -0.1079 0.1747 -0.6206 0.5755 -0.0667 -0.5563 0.6116 0.0496 -0.8434 0.9772 0.1812 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002842500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 56.6883 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 17846779581737202259 11287383 113 18333732437575216153 11471102 20 18413107251752891068 12107183 9 17693664710277523113 12236239 1 17560803229495876729 12507560 40 18409167684542530517 13073987 5 18340492175587297321 13167823 11 18342454829438835135 13533116 47 18130786712146457283 13675066 3 18114187419471905369 13760787 19 18131066060607830935 13955234 65 18342736295947054250 14123238 8 18260547840045415925 14251764 18 18059861667173106177 14341114 176 18411145714524577089 15196674 1 18410011014092627371 15375358 24 18260832613293292083 15536298 74 18410575054825362563 15961568 22 17458350775155132940 17834072 33 18343017804845263223 17844677 252 18339932519541748621 1813 80 16805328773277255109 18186145 218 17749669593426923855 18222031 100 14692562213572368641 200 152 18131912667961474329 20279233 1 18186528708441440755 20645477 56 18261108582770820965 20645477 70 18272371923518524806 21065198 57 18409449150945098175 21065199 12 18408325467230856755 21267235 1 18341058427822124638 21709351 56 18336540624590233252 22485316 2 18411699885517379111 23402539 116 17749101223045427037 23402655 69 18344144791173077389 23557571 272 17531241734260209925 23559900 14 18338514144856196434 239999 70 18272376347872877470 300161 21 18335696139978704645 33824 294 18409166597858191506 3421961 26 18267300929068866778 3545911 37 18410294718141598849 4072396 5 18410844461608363282 4073 2 18041005063118871667 4214541 1 18409167680353272405 42630746 31 18343302561741548894 42788 4 18409166636069642513 449060 50 18408885148413648013 5104073 3 18335424517688548897 542803 24 17675926516624869101 59755656 215 18411142416321971022 77779 3 18410013208978956815 8272917 22 18343023250832354078 9709674 26 18334863831125408803 9971528 1 17894634725281089332 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 332.24 12.81 1.87 0.63 3.05 0.84 0 -2.66 0.48 -1.38 -0.1 0.12 -0.01 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 710.689 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 6 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.23 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.71 16 -0.15 17 0.28 18 0.15 19 0.15 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 4 0.03 5 0.08 6 -0.18 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 1 5 8 9 12 15 rings 6 4 10 11 13 14 16 rings 17 0 0 0 1 0 1 0 1 1